(3aS,6aS)-2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 508017
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSCC1CC1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccncc1)C(=O)O)CSCC1CC1
• InChI: InChI=1S/C19H25N3O3S/c23-17(11-26-10-15-1-2-15)22-9-16-8-21(7-14-3-5-20-6-4-14)12-19(16,13-22)18(24)25/h3-6,15-16H,1-2,7-13H2,(H,24,25)/t16-,19-/m0/s1
• InChIKey: MJJYEXOGEIZBAO-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-5-(pyridin-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-{[(cyclopropylmethyl)thio]acetyl}-5-(pyridin-4-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8974667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.263443
• LogD (pH = 7.4): -2.2685835
• Log P: -2.2603116
• Molar Refractivity: 100.856 cm^3
• Polarizability: 39.354946 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -1.61
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7